Good morning,
Firstly, I want to thank you again for the detailed email outlining the
installation process. I'm writing to share some experiences I had during
the installation and to seek your opinion and clarification on some
doubts I have.
During the hpc_sdk installation, everything went smoothly. It was
installed in the directory /usr/local/Linux_x86_64/; within this, there
are two folders: 23.3 and 2023, the latter of which seems to contain
shortcuts to the folders in 23.3.
The installation of the essentials for QE also went well. I installed
gfortran, libopenmpi-dev, openmpi-bin, make, cmake, git, and
libfftw3-dev. I followed the advice from chatgpt for this part.
For the installation of cuda-openmpi, I downloaded it from the official
website and installed it following your instructions. There seems to
have been no issues. When I input 'mpirun --version', it shows that it
is using the correct version, 4.1.5.
Lastly, the QE installation appears to have gone smoothly with no
errors. I did see a message during the configuration process that it did
not recognize the 'with-cuda-prefix', but it still compiled properly.
I have run an experiment using the command: 'mpirun -np 2 pw.x <dmmp.in>
dmmp.out'. It seems that it is only utilizing the cores of the
processor. When I run 'nvidia-smi', it shows that it is using 0%.
One thing that caught my attention during the installation is that for
installing QE, I used the following command: './configure
--enable-openmp --with-cuda-mpi=yes
--with-cuda-prefix=/usr/local/2023/cuda --with-cuda-cc=50
--with-cuda-runtime=12.0'.
I have two concerns here. The path specified in the prefix does not
match the path where CUDA is saved, which is
/usr/local/Linux_x86_64/2023/cuda, and I left the CC number as 50.
The issue is that I am not sure if it's running on the GPU. I believe it
may be running solely on the microprocessor, and I'm unsure how to
confirm this, and if it is the case, how to correct it.
I hope you can help me with these concerns and I want to thank you again
for your assistance.
Best regards,
Miguel
El 14/07/2023 a las 13:31, Robinson Juma Musembi escribió:
Let me share the steps I followed in installing QE-GPU
Quantum Espresso 7.2 on a desktop with an NVidia GTX 970 and
Pop_OS_Nvidia 22.04 Linux distro. The following method installs
smoothly without error, but pw.x there is not much difference in terms
of speed, maybe anyone with an idea why
step1
start by installing the nvidia hpc_sdk software bundled with cuda
start by downloading
$ wget
https://developer.download.nvidia.com/hpc-sdk/23.3/nvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz
<https://urldefense.com/v3/__https://mailtrack.io/trace/link/22ded0f51fbca542495e3ea216c486b20f1dd97c?url=https*3A*2F*2Fdeveloper.download.nvidia.com*2Fhpc-sdk*2F23.3*2Fnvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz&userId=2771463&signature=f13e33fbcab2dbed__;JSUlJSUl!!D9dNQwwGXtA!WPXlH4UjoRs30NmsctsilgR9etKjh_5JHQUI8gcA5LPIqWId6eaUMY0yrjjAjr9GMpwl1xU2yfgVpz87wzDmbQ$>
open the tarball
$ tar xpzf nvhpc_2023_233_Linux_x86_64_cuda_12.0.tar.gz
install
$ sudo nvhpc_2023_233_Linux_x86_64_cuda_12.0/install
the specify path to local as /usr/local
export all path given after the installation
gedit ~/.bashrc
source ~/.bashrc
step 2
install quantum espresso-built essentials
step 3
install cuda aware openmpi
./configure --with-cuda=/usr/local/Linux_x86_64/2023/cuda/
--prefix=/usr/local/openmpi-4.1.5/
or
if path is as follows
./configure --with-cuda=/usr/local/cuda/
--prefix=/usr/local/openmpi-4.1.5/
then
sudo make all install
step 4
sudo apt install git ==this is required by quantum espresso
step 5
install quantum espresso
tar -xzvf quantum espresso tar.gz
then
quantum espresso install with cuda libxc and hdf5
./configure --enable-openmp --with-cuda-mpi=yes
--with-cuda-prefix=/usr/local/2023/cuda --with-cuda-cc=50
--with-cuda-runtime=12.0
Note that --with-cuda-cc=50 is machine dependent, some machines cc=70,
or 80 etc
All the following files should have been exported to bashrc
export to bashrc
gedit ~/.bashrc
MANPATH=$MANPATH:/usr/local/Linux_x86_64/23.3/compilers/man; export
MANPATH
PATH=/usr/local/Linux_x86_64/23.3/compilers/bin:$PATH; export PATH
export PATH=/usr/local/Linux_x86_64/23.3/comm_libs/mpi/bin:$PATH
export MANPATH=$MANPATH:/usr/local/Linux_x86_64/23.3/comm_libs/mpi/man
export PATH=$PATH:/usr/local/openmpi-4.1.5/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/local/openmpi-4.1.5/lib
export PATH=$PATH:/home/robinsonmusembi/DFT/qe-7.2/bin
source ~/.bashrc
*Robinson J. Musembi*
Solid State and Materials Research
Department of Physics, University of Nairobi
-----------------------------------------
A KEBS 9001:2015 Certified Organization, No. KEBS/QMS/RF:064 Rev. 03
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--
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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